Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:28:06 UTC |
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Updated at | 2022-09-07 20:28:07 UTC |
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NP-MRD ID | NP0255835 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-1h-naphthalen-1-yl]methyl}-4-hydroxybenzoic acid |
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Description | 3-{[6-Bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3-{[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-1h-naphthalen-1-yl]methyl}-4-hydroxybenzoic acid is found in Callophycus serratus. 3-{[6-Bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCCC1(C)C(Br)CCC2(C)C(CC3=CC(=CC=C3O)C(O)=O)C(=C)CCC12 InChI=1S/C27H37BrO3/c1-17(2)7-6-13-27(5)23-11-8-18(3)21(26(23,4)14-12-24(27)28)16-20-15-19(25(30)31)9-10-22(20)29/h7,9-10,15,21,23-24,29H,3,6,8,11-14,16H2,1-2,4-5H3,(H,30,31) |
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Synonyms | Value | Source |
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3-{[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate | Generator |
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Chemical Formula | C27H37BrO3 |
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Average Mass | 489.4940 Da |
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Monoisotopic Mass | 488.19261 Da |
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IUPAC Name | 3-{[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid |
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Traditional Name | 3-{[6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)-hexahydro-1H-naphthalen-1-yl]methyl}-4-hydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC1(C)C(Br)CCC2(C)C(CC3=CC(=CC=C3O)C(O)=O)C(=C)CCC12 |
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InChI Identifier | InChI=1S/C27H37BrO3/c1-17(2)7-6-13-27(5)23-11-8-18(3)21(26(23,4)14-12-24(27)28)16-20-15-19(25(30)31)9-10-22(20)29/h7,9-10,15,21,23-24,29H,3,6,8,11-14,16H2,1-2,4-5H3,(H,30,31) |
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InChI Key | QCSKWFANIUTEHG-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Hydroxybenzoic acid
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Organic oxygen compound
- Alkyl halide
- Alkyl bromide
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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